5-(pyridin-3-yl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 231056
• 分子式: C14H9F3N4S
• 平均质量: 322.3082696
• 单一同位素质量: 322.05000197
• SMILES: n1(c(nnc1S)c1cnccc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: Sc1nnc(n1c1cccc(c1)C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C14H9F3N4S/c15-14(16,17)10-4-1-5-11(7-10)21-12(19-20-13(21)22)9-3-2-6-18-8-9/h1-8H,(H,20,22)
• InChIKey: VTJLIKWIRKFYFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(pyridin-3-yl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 5-(pyridin-3-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-thiol
• 别名: 5-Pyridin-3-yl-4-(3-trifluoromethyl-phenyl)-4H-[1,2,4]triazole-3-thiol

登记号

• MDL号: MFCD03956548
• PubChem SID: 164286966
• PubChem CID: 974218

理论计算性质

• Acid pKa: 7.1970224
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.684727
• LogD (pH = 7.4): 2.3082905
• Log P: 2.7038
• 摩尔折射率: 100.6241 cm^3
• 极化性: 29.977627 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.221

产品相关信息

• 纯度: 95%